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ENAMINE-ZINC02624421

 MMsINC code: MMs01257667
Type: Neutral
Formula: C17H28NO3+
SMILES:   O(CC(O)C[NH2+]CC=C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C17H27NO3/c1-6-9-18-11-13(19)12-21-16-8-7-14(20-5)10-15(16)17(2,3)4/h6-8,10,13,18-19H,1,9,11-12H2,2-5H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -3.22801  SlogP: 1.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450662  Sterimol/B1: 2.54603  Sterimol/B2: 3.43708  Sterimol/B3: 3.85006
  Sterimol/B4: 7.9038  Sterimol/L: 18.7552 
 
 Surface and Volume Properties
  Accessible surface: 600.164  Positive charged surface: 445.781  Negative charged surface: 154.383  Volume: 319.875
  Hydrophobic surface: 439.512  Hydrophilic surface: 160.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01257668
ENAMINE-ZINC02624421